2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

C42H47N9O8S — CID 155284259

About 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 155284259) has the molecular formula C42H47N9O8S and a molecular weight of 837.96 g/mol. Its IUPAC name is 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 155284259
• Molecular Formula: C42H47N9O8S
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.33
• IUPAC Name: 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: NC(CSC(CC(=O)NCC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C42H47N9O8S/c43-33(40(55)56)25-60-36(41(57)58)20-37(52)47-22-38(53)46-15-3-1-2-4-18-51-39(54)32(30-7-5-9-34-31(30)8-6-16-45-34)19-35(49-51)26-10-12-29(13-11-26)48-42(59)50-23-27-14-17-44-21-28(27)24-50/h5-14,16-17,21,32-33,36H,1-4,15,18-20,22-25,43H2,(H,46,53)(H,47,52)(H,48,59)(H,55,56)(H,57,58)
• InChIKey: QQNHCUNQAHZXTI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 249.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 155284259) is 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is NC(CSC(CC(=O)NCC(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O)C(=O)O)C(=O)O.

What is the InChIKey of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is QQNHCUNQAHZXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O8S/c43-33(40(55)56)25-60-36(41(57)58)20-37(52)47-22-38(53)46-15-3-1-2-4-18-51-39(54)32(30-7-5-9-34-31(30)8-6-16-45-34)19-35(49-51)26-10-12-29(13-11-26)48-42(59)50-23-27-14-17-44-21-28(27)24-50/h5-14,16-17,21,32-33,36H,1-4,15,18-20,22-25,43H2,(H,46,53)(H,47,52)(H,48,59)(H,55,56)(H,57,58).

What are the key properties of 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 837.96 g/mol, XLogP of 3.68, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-2-carboxyethyl)sulfanyl-4-[[2-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).